Adds option to freeze all dihedral angles in molecule #42

	name: CI

	on: [push, pull_request]

	jobs:
	build:

	# prevent actions from running on both the push to the PR and PR
	# only run actions on PRs originating from a fork
	if:
	github.event_name == 'push' \|\| github.event.pull_request.head.repo.full_name !=
	github.repository

	runs-on: ubuntu-latest
	strategy:
	fail-fast: false
	matrix:
	cfg:
	- conda-env: base
	python-version: 3.8
	- conda-env: base
	python-version: 3.9
	- conda-env: base
	python-version: "3.10"
	- conda-env: base
	python-version: "3.12"
	env:
	PYVER: ${{ matrix.cfg.python-version }}
	CONDA_ENV: ${{ matrix.cfg.conda-env }}

	steps:
	- uses: actions/checkout@v2

	- name: Create Environment
	uses: conda-incubator/setup-miniconda@v2
	with:
	installer-url: https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
	activate-environment: test
	environment-file: devtools/conda-envs/${{ matrix.cfg.conda-env }}.yaml
	python-version: ${{ matrix.cfg.python-version }}
	auto-activate-base: false

	- name: Setup Information
	shell: bash -l {0}
	run: \|
	uname -a
	df -h
	ulimit -a
	echo $CONDA
	echo $(which conda)
	conda --version

	- name: Install
	shell: bash -l {0}
	run: \|
	python -m pip install . --no-deps
	- name: Environment Information
	shell: bash -l {0}
	run: \|
	conda list --show-channel-urls
	- name: PyTest
	shell: bash -l {0}
	run: \|
	pytest -rws -v -m "not long" --cov=optking --color=yes --cov-report=xml optking/
	- name: CodeCov
	uses: codecov/codecov-action@v4
	with:
	token: ${{ secrets.CODECOV_TOKEN }}

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